data_VR6
# 
_chem_comp.id                                    VR6 
_chem_comp.name                                  "N-[(furan-2-yl)methyl]-2-[(pyridin-2-yl)oxy]ethan-1-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H14 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-09-02 
_chem_comp.pdbx_modified_date                    2022-10-28 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        218.252 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VR6 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        7FML 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
VR6 N1  N1  N 0 1 N N N 19.031 4.175 19.769 -1.283 -0.919 0.083  N1  VR6 1  
VR6 C7  C1  C 0 1 N N N 18.869 5.241 18.670 -2.636 -1.219 0.572  C7  VR6 2  
VR6 C8  C2  C 0 1 Y N N 18.112 4.696 17.546 -3.588 -0.149 0.105  C8  VR6 3  
VR6 C9  C3  C 0 1 Y N N 18.506 4.214 16.324 -4.289 -0.166 -1.043 C9  VR6 4  
VR6 O1  O1  O 0 1 Y N N 16.776 4.556 17.711 -3.885 0.981  0.766  O1  VR6 5  
VR6 C1  C4  C 0 1 Y N N 20.943 1.664 24.646 5.204  0.954  -0.522 C1  VR6 6  
VR6 C5  C5  C 0 1 N N N 17.541 2.713 21.231 1.068  -1.597 -0.006 C5  VR6 7  
VR6 C6  C6  C 0 1 N N N 17.868 4.170 20.789 -0.326 -1.944 0.521  C6  VR6 8  
VR6 C4  C7  C 0 1 Y N N 18.604 2.307 24.675 3.233  1.247  0.784  C4  VR6 9  
VR6 C3  C8  C 0 1 Y N N 18.676 2.310 23.290 2.743  0.070  0.233  C3  VR6 10 
VR6 C2  C9  C 0 1 Y N N 20.906 1.695 23.263 4.652  -0.204 -1.032 C2  VR6 11 
VR6 C11 C10 C 0 1 Y N N 16.327 3.959 16.595 -4.768 1.699  0.053  C11 VR6 12 
VR6 C10 C11 C 0 1 Y N N 17.337 3.727 15.720 -5.053 1.023  -1.075 C10 VR6 13 
VR6 O   O2  O 0 1 N N N 17.515 2.691 22.630 1.516  -0.381 0.595  O   VR6 14 
VR6 C   C12 C 0 1 Y N N 19.789 1.974 25.352 4.487  1.696  0.405  C   VR6 15 
VR6 N   N2  N 0 1 Y N N 19.806 2.006 22.575 3.457  -0.610 -0.649 N   VR6 16 
VR6 H1  H1  H 0 1 N N N 19.077 3.275 19.335 -1.275 -0.821 -0.921 H1  VR6 17 
VR6 H3  H3  H 0 1 N N N 19.863 5.556 18.320 -2.956 -2.186 0.183  H3  VR6 18 
VR6 H4  H4  H 0 1 N N N 18.333 6.109 19.082 -2.630 -1.250 1.661  H4  VR6 19 
VR6 H5  H5  H 0 1 N N N 19.505 4.210 15.913 -4.272 -0.940 -1.796 H5  VR6 20 
VR6 H6  H6  H 0 1 N N N 21.853 1.403 25.166 6.185  1.277  -0.838 H6  VR6 21 
VR6 H7  H7  H 0 1 N N N 16.561 2.411 20.833 1.760  -2.402 0.242  H7  VR6 22 
VR6 H8  H8  H 0 1 N N N 18.315 2.026 20.859 1.027  -1.474 -1.089 H8  VR6 23 
VR6 H9  H9  H 0 1 N N N 18.157 4.760 21.671 -0.304 -1.980 1.610  H9  VR6 24 
VR6 H10 H10 H 0 1 N N N 16.977 4.617 20.325 -0.631 -2.915 0.131  H10 VR6 25 
VR6 H11 H11 H 0 1 N N N 17.692 2.546 25.201 2.648  1.800  1.503  H11 VR6 26 
VR6 H12 H12 H 0 1 N N N 21.807 1.457 22.717 5.206  -0.786 -1.755 H12 VR6 27 
VR6 H13 H13 H 0 1 N N N 15.294 3.697 16.417 -5.186 2.653  0.340  H13 VR6 28 
VR6 H14 H14 H 0 1 N N N 17.257 3.260 14.750 -5.731 1.333  -1.857 H14 VR6 29 
VR6 H15 H15 H 0 1 N N N 19.802 1.959 26.432 4.897  2.604  0.823  H15 VR6 30 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
VR6 C10 C9  SING Y N 1  
VR6 C10 C11 DOUB Y N 2  
VR6 C9  C8  DOUB Y N 3  
VR6 C11 O1  SING Y N 4  
VR6 C8  O1  SING Y N 5  
VR6 C8  C7  SING N N 6  
VR6 C7  N1  SING N N 7  
VR6 N1  C6  SING N N 8  
VR6 C6  C5  SING N N 9  
VR6 C5  O   SING N N 10 
VR6 N   C2  DOUB Y N 11 
VR6 N   C3  SING Y N 12 
VR6 O   C3  SING N N 13 
VR6 C2  C1  SING Y N 14 
VR6 C3  C4  DOUB Y N 15 
VR6 C1  C   DOUB Y N 16 
VR6 C4  C   SING Y N 17 
VR6 N1  H1  SING N N 18 
VR6 C7  H3  SING N N 19 
VR6 C7  H4  SING N N 20 
VR6 C9  H5  SING N N 21 
VR6 C1  H6  SING N N 22 
VR6 C5  H7  SING N N 23 
VR6 C5  H8  SING N N 24 
VR6 C6  H9  SING N N 25 
VR6 C6  H10 SING N N 26 
VR6 C4  H11 SING N N 27 
VR6 C2  H12 SING N N 28 
VR6 C11 H13 SING N N 29 
VR6 C10 H14 SING N N 30 
VR6 C   H15 SING N N 31 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
VR6 SMILES           ACDLabs              12.01 "C(CNCc1ccco1)Oc1ccccn1"                                                               
VR6 InChI            InChI                1.06  "InChI=1S/C12H14N2O2/c1-2-6-14-12(5-1)16-9-7-13-10-11-4-3-8-15-11/h1-6,8,13H,7,9-10H2" 
VR6 InChIKey         InChI                1.06  RMGIKRSEGHAEEZ-UHFFFAOYSA-N                                                            
VR6 SMILES_CANONICAL CACTVS               3.385 "C(COc1ccccn1)NCc2occc2"                                                               
VR6 SMILES           CACTVS               3.385 "C(COc1ccccn1)NCc2occc2"                                                               
VR6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccnc(c1)OCCNCc2ccco2"                                                               
VR6 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccnc(c1)OCCNCc2ccco2"                                                               
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
VR6 "SYSTEMATIC NAME" ACDLabs              12.01 "N-[(furan-2-yl)methyl]-2-[(pyridin-2-yl)oxy]ethan-1-amine" 
VR6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-(furan-2-ylmethyl)-2-pyridin-2-yloxy-ethanamine"      
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
VR6 "Create component" 2022-09-02 RCSB 
VR6 "Initial release"  2022-11-02 RCSB 
# 
